NP-MRD: Showing NP-Card for 6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate (NP0287317)

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Record Information

Version

2.0

Created at

2022-09-09 16:19:43 UTC

Updated at

2022-09-09 16:19:43 UTC

NP-MRD ID

NP0287317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate

Description

6-{[33-(Butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]Tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate is found in Ipomoea orizabensis. 6-{[33-(Butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]Tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502112D          

 70 74  0  0  0  0            999 V2000
   14.8016    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0199    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7760    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3161    1.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
  6 63  1  0  0  0  0
 41 64  1  0  0  0  0
 19 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

     RDKit          3D

154158  0  0  0  0  0  0  0  0999 V2000
   -7.4870    5.0074    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7586    4.3700    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061    3.1797    2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891    2.1883    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    1.0010    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    0.0476    0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0218    0.6278   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443    0.8539   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661    2.2738   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    2.1856   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    3.3644   -2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    3.0523   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    2.3578   -2.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.0163   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    2.7573   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    2.6344   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3797   -0.7295   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2923   -0.3078   -2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0262   -2.5704   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7345   -1.3710    1.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6893   -1.0636    2.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1914   -1.1297    3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5415    0.4768   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1979    2.9150    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8475    2.7900   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4315   -2.1511    1.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4439   -2.9343   -1.1286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9389   -3.5469   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -4.1390   -2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -4.0222   -0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1294   -3.2919   -0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5677   -2.9226   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4493    4.5114    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8756    4.8415    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261502112D          

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 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
  6 63  1  0  0  0  0
 41 64  1  0  0  0  0
 19 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(=O)C(C)CC)C(O)C3O)C(C)OC(OC3C(O)C(O)C(CO)OC3OC3C(O)C(O)C(C)OC3O1)C2OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H84O21/c1-8-11-17-21-29-22-18-15-13-12-14-16-19-23-32(52)65-43-40(68-46-38(58)37(57)39(27(6)61-46)67-45(59)25(4)10-3)28(7)62-49(44(43)66-31(51)20-9-2)70-42-36(56)34(54)30(24-50)64-48(42)69-41-35(55)33(53)26(5)60-47(41)63-29/h25-30,33-44,46-50,53-58H,8-24H2,1-7H3

> <INCHI_KEY>
SRKLMZZXYWBRGB-UHFFFAOYSA-N

> <FORMULA>
C49H84O21

> <MOLECULAR_WEIGHT>
1009.19

> <EXACT_MASS>
1008.550509725

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
107.03829443003212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
5.307168815666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.5691213630088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.041486660353796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083802044763

> <JCHEM_POLAR_SURFACE_AREA>
294.34999999999997

> <JCHEM_REFRACTIVITY>
241.61630000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      27.630   0.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.622  -0.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.109  -0.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.101  -1.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.589  -1.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.581  -2.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.085  -3.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.077  -5.051   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.581  -6.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.573  -7.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.060  -7.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.556  -5.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.044  -5.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.540  -4.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.981  -3.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.477  -1.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.485  -0.616   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.011  -2.140   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.507  -0.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.995  -0.394   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.987  -1.558   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.475  -1.267   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.970   0.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.458   0.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954   1.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.450  -0.685   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.938  -0.394   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.930  -1.558   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.434  -3.013   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.417  -1.267   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.913   0.188   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.409  -2.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.103  -2.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.954  -2.140   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.946  -3.304   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.466  -2.431   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.970  -3.887   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.491   1.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.979   1.352   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.499   2.225   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.011   1.934   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.019   3.098   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.532   2.807   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.540   3.971   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.036   5.427   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.704   3.727   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.060   4.844   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.603   1.573   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.115   1.282   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.123   2.447   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.595   0.409   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.687   1.399   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.200   1.108   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.052  -0.394   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.548   1.061   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.036   1.352   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.556   2.225   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.052   3.680   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      20.068   1.934   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.077   3.098   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.573   0.479   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      19.564  -0.685   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.068  -2.140   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.515   0.479   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.028   0.188   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      15.532  -1.267   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      17.044  -1.558   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.524  -2.431   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.028  -3.887   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.019  -5.051   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   63                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   64                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   22   37                                                  
CONECT   37   36                                                            
CONECT   38   20   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   64                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51   43   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   54   63                                                  
CONECT   63   62    6                                                       
CONECT   64   41   19   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

View in JSmol

Synonyms

Value	Source
6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0,.0,]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoic acid	Generator
6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₄₉H₈₄O₂₁

Average Mass

1009.1900 Da

Monoisotopic Mass

1008.55051 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(OC(=O)C(C)CC)C(O)C3O)C(C)OC(OC3C(O)C(O)C(CO)OC3OC3C(O)C(O)C(C)OC3O1)C2OC(=O)CCC

InChI Identifier

InChI=1S/C49H84O21/c1-8-11-17-21-29-22-18-15-13-12-14-16-19-23-32(52)65-43-40(68-46-38(58)37(57)39(27(6)61-46)67-45(59)25(4)10-3)28(7)62-49(44(43)66-31(51)20-9-2)70-42-36(56)34(54)30(24-50)64-48(42)69-41-35(55)33(53)26(5)60-47(41)63-29/h25-30,33-44,46-50,53-58H,8-24H2,1-7H3

InChI Key

SRKLMZZXYWBRGB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea orizabensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.51	ALOGPS
logP	5.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	294.35 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	241.62 m³·mol⁻¹	ChemAxon
Polarizability	107.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate (NP0287317)

MOL for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

3D MOL for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

3D SDF for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

3D-SDF for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

PDB for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

3D PDB for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

SMILES for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

INCHI for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

Structure for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)

3D Structure for NP0287317 (6-{[33-(butanoyloxy)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbutanoate)